1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid

C19H19F3N2O3 — CID 53385197

IUPAC1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid
SMILESCn1cc(CCOCc2ccccn2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N2O.C2HF3O2/c1-19-12-14(16-7-2-3-8-17(16)19)9-11-20-13-15-6-4-5-10-18-15;3-2(4,5)1(6)7/h2-8,10,12H,9,11,13H2,1H3;(H,6,7)
InChIKeyVXYYUKZMTYEILU-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.97
Rot. Bonds5

About 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid

1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid (PubChem CID 53385197) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid
PubChem CID53385197
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid
SMILESCn1cc(CCOCc2ccccn2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N2O.C2HF3O2/c1-19-12-14(16-7-2-3-8-17(16)19)9-11-20-13-15-6-4-5-10-18-15;3-2(4,5)1(6)7/h2-8,10,12H,9,11,13H2,1H3;(H,6,7)
InChIKeyVXYYUKZMTYEILU-UHFFFAOYSA-N
XLogP3.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 3545527
CID 3545527
CID 15176150
CID 15176150
CID 3043832
CID 3043832
CID 3043874
CID 3043874
CID 3427821
CID 3427821
CID 11247290
CID 11247290
CID 73357166
CID 73357166
CID 90655037
CID 90655037
CID 3042670
CID 3042670
CID 3043830
CID 3043830
CID 3044867
CID 3044867
CID 44319650
CID 44319650

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid (CID 53385197) is 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid is Cn1cc(CCOCc2ccccn2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid?
The InChIKey is VXYYUKZMTYEILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O.C2HF3O2/c1-19-12-14(16-7-2-3-8-17(16)19)9-11-20-13-15-6-4-5-10-18-15;3-2(4,5)1(6)7/h2-8,10,12H,9,11,13H2,1H3;(H,6,7).
What are the key properties of 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid?
1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid has a molecular weight of 380.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).